2-(3,5-difluorophenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 537656
• 分子式: C18H25F2N3O
• 平均质量: 337.4074064
• 单一同位素质量: 337.19656888
• SMILES: N1(C(=O)Cc2cc(cc(c2)F)F)CCN(C2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCN(CC1)C(=O)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C18H25F2N3O/c1-21-4-2-17(3-5-21)22-6-8-23(9-7-22)18(24)12-14-10-15(19)13-16(20)11-14/h10-11,13,17H,2-9,12H2,1H3
• InChIKey: UTQRLCPTWBTTIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-difluorophenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3,5-difluorophenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone
• 别名: 1-[(3,5-difluorophenyl)acetyl]-4-(1-methylpiperidin-4-yl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.5598173
• LogD (pH = 7.4): -0.33195904
• Log P: 1.4107332
• 摩尔折射率: 90.9152 cm^3
• 极化性: 34.573948 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.42
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3